(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase编号: 197299
• 分子式: C27H24N2O6
• 平均质量: 472.48926
• 单一同位素质量: 472.1634365
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H24N2O6/c1-13-15(3)34-23-11-24-19(9-18(13)23)14(2)20(27(33)35-24)10-25(30)29-22(26(31)32)8-16-12-28-21-7-5-4-6-17(16)21/h4-7,9,11-12,22,28H,8,10H2,1-3H3,(H,29,30)(H,31,32)/t22-/m1/s1
• InChIKey: AIHRWHPASCEREG-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(1H-indol-3-yl)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC传统名: (2R)-3-(1H-indol-3-yl)-2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164253209
• PubChem CID: 1750832

理论计算性质

• Acid pKa: 3.6356962
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.832395
• LogD (pH = 7.4): 0.36305934
• Log P: 3.6933072
• 摩尔折射率: 128.489 cm^3
• 极化性: 51.159473 Å^3
• 极化表面积: 121.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds